All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 313.86 | -1.0445 | 313.86 | -1.0445 |
| 2 | 126.87 | 3.5736 | 126.87 | 3.5736 |
| 3 | 208.96 | -5.9371 | 208.96 | -5.9371 |
| 4 | 202.14 | 11.7381 | 202.14 | 11.7381 |
| 5 | 264.12 | 4.5243 | 264.12 | 4.5243 |
| 6 | 338.07 | 2.7690 | 338.07 | 2.7690 |
| 7 | 323.47 | 9.6738 | 323.47 | 9.6738 |
| 8 | 401.71 | 0.0126 | 401.71 | 0.0126 |
| 9 | 119.39 | 0.8930 | 119.39 | 0.8930 |
| 10 | 174.11 | -2.1893 | 174.11 | -2.1893 |
| 11 | 142.10 | 4.0993 | 142.10 | 4.0993 |
| 12 | 189.37 | 1.3686 | 189.37 | 1.3686 |
| 13 | 242.12 | 0.2193 | 242.12 | 0.2193 |
| 14 | 241.10 | 2.0967 | 241.10 | 2.0967 |
| 15 | 298.57 | -0.5338 | 298.57 | -0.5338 |
| 16 | 289.26 | -7.0835 | 289.21 | -7.1268 |
| 17 | 230.79 | -4.8973 | 230.78 | -4.9141 |
| 18 | 299.83 | -1.0879 | 299.83 | -1.0879 |
| 19 | 286.57 | -6.0760 | 286.57 | -6.0789 |
| 20 | 366.58 | -4.7336 | 366.58 | -4.7339 |
| 21 | 251.18 | -4.2060 | 251.25 | -4.1378 |
| 22 | 236.36 | 2.2505 | 236.36 | 2.2504 |
| 23 | 230.10 | 3.7322 | 230.10 | 3.7310 |
| 24 | 224.06 | -3.7587 | 223.95 | -3.8691 |
| 25 | 238.40 | -0.8950 | 238.40 | -0.8951 |
| 26 | 291.65 | -2.8096 | 291.65 | -2.8099 |
| 27 | 256.72 | -7.8699 | 256.70 | -7.8899 |
| 28 | 235.79 | -7.9209 | 235.76 | -7.9505 |
| 29 | 319.53 | -3.4567 | 319.53 | -3.4567 |
| 30 | 354.33 | -5.0346 | 354.33 | -5.0346 |
| 31 | 282.12 | 4.3890 | 282.12 | 4.3892 |
| 32 | 244.83 | 1.9768 | 244.83 | 1.9769 |
| 33 | 217.93 | 2.1947 | 217.93 | 2.1961 |
| 34 | 257.33 | -7.7506 | 257.34 | -7.7466 |
| 35 | 284.81 | -6.8885 | 284.81 | -6.8870 |
| 36 | 258.50 | -2.6484 | 258.50 | -2.6481 |
| MD | -0.87 | -0.87 | ||
| MAD | 3.95 | 3.96 | ||
| RMSD | 4.82 | 4.82 | ||